[2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate

Systemtic Name: [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate Openeye Name: [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethyl] 4-[(3S)-3-methyl-1-piperidyl]-3-nitro-benzoate CAS Name: 4-[(3S)-3-methyl-1-piperidinyl]-3-nitrobenzoic acid [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate Traditional Name: 4-[(3S)-3-methylpiperidino]-3-nitro-benzoic acid [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-keto-ethyl] ester Formula: C21H26N4O5 MolecularWeight: 414.45494

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC(C)(C#N)C3CC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)N[C@@](C)(C#N)C3CC3)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O5/c1-14-4-3-9-24(11-14)17-8-5-15(10-18(17)25(28)29)20(27)30-12-19(26)23-21(2,13-22)16-6-7-16/h5,8,10,14,16H,3-4,6-7,9,11-12H2,1-2H3,(H,23,26)/t14-,21-/m0/s1